# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug  4 03:13:30 2021
#   Inital geometry file: a 187 line input string
#   Ligand name: [
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)CCl
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 FGK  FGK  '[                        '  peptide  78  39  .  2022-03-18  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_FGK
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 FGK  C1   C   C     0   0.528  -62.8870   8.1866  14.5156
 FGK  O1   O   O     0  -0.550  -62.1743   7.2754  14.9046
 FGK  C2   C   CH3   0  -0.749  -63.7100   9.0338  15.4507
 FGK  N1   N   NH1   0  -0.607  -62.9950   8.5187  13.2092
 FGK  C3   C   CH1   0  -0.163  -62.1120   7.9816  12.2146
 FGK  C4   C   C     0   0.641  -60.7412   8.6619  12.3055
 FGK  O2   O   O     0  -0.561  -60.5237   9.5621  13.1016
 FGK  C5   C   CH2   0  -0.605  -62.7361   8.0871  10.8107
 FGK  C6   C   CR6   0   0.188  -62.9500   9.4973  10.3322
 FGK  C7   C   CR16  0  -0.344  -61.9969  10.1345   9.5386
 FGK  C8   C   CR16  0  -0.305  -64.1071  10.1988  10.6698
 FGK  C9   C   CR16  0  -0.171  -62.1897  11.4394   9.1076
 FGK  C10  C   CR16  0  -0.216  -64.2941  11.5110  10.2553
 FGK  C11  C   CR16  0  -0.289  -63.3327  12.1369   9.4749
 FGK  N2   N   NH1   0  -0.668  -59.8044   8.1821  11.4706
 FGK  C12  C   CH1   0  -0.157  -58.4281   8.6486  11.4563
 FGK  C13  C   C     0   0.554  -58.3116   9.9116  10.5922
 FGK  O4   O   O     0  -0.512  -57.7926   9.9203   9.4881
 FGK  C14  C   CH2   0  -0.423  -57.4998   7.5444  10.9771
 FGK  C15  C   CH2   0  -0.581  -57.4650   6.3850  11.9700
 FGK  C16  C   C     0   0.474  -56.6360   5.2057  11.5389
 FGK  O5   O   O     0  -0.576  -56.9301   4.0551  11.7512
 FGK  O6   O   OH1   0  -0.387  -55.5159   5.5622  10.9212
 FGK  N3   N   NH1   0  -0.486  -58.8522  11.0027  11.1535
 FGK  C17  C   CH1   0  -0.268  -58.9231  12.2620  10.4704
 FGK  C18  C   C     0   0.517  -57.5302  12.8750  10.3268
 FGK  O8   O   O     0  -0.529  -56.6265  12.6317  11.1042
 FGK  C19  C   CH2   0  -0.457  -59.8608  13.2134  11.2222
 FGK  C20  C   CH2   0  -0.464  -59.3783  13.6561  12.6002
 FGK  C21  C   CH2   0  -0.439  -60.4786  14.3973  13.3502
 FGK  C22  C   CH2   0  -0.301  -59.9973  14.8433  14.7150
 FGK  N4   N   NT3   1  -0.736  -61.0722  15.5539  15.4555
 FGK  N5   N   NH1   0  -0.605  -57.4271  13.7562   9.3111
 FGK  C23  C   CH1   0  -0.215  -56.2138  14.4661   8.9716
 FGK  C24  C   C     0   0.486  -56.3590  15.9544   9.2694
 FGK  O10  O   O     0  -0.397  -55.8776  16.8029   8.5694
 FGK  C25  C   CH3   0  -0.661  -55.7865  14.1893   7.5402
 FGK  C26  C   CH2   0  -0.659  -57.1188  16.2753  10.5400
 FGK  CL1  CL  CL    0   0.092  -56.9776  17.9876  10.9796
 FGK  H2   H   HCH3  0   0.258  -64.0170   8.4508  16.3159
 FGK  H3   H   HCH3  0   0.292  -63.0997   9.8657  15.8077
 FGK  H4   H   HCH3  0   0.255  -64.5941   9.4518  14.9719
 FGK  H5   H   HNH1  0   0.399  -63.4542   9.3901  12.9917
 FGK  H7   H   HCH1  0   0.322  -61.9675   6.9185  12.4222
 FGK  H8   H   HCH2  0   0.299  -62.1058   7.5467  10.1028
 FGK  H9   H   HCH2  0   0.226  -63.6829   7.5453  10.8410
 FGK  H10  H   HCR6  0   0.263  -61.1063   9.5994   9.2305
 FGK  H11  H   HCR6  0   0.244  -64.8848   9.7080  11.2443
 FGK  H12  H   HCR6  0   0.246  -61.4499  11.9130   8.4744
 FGK  H13  H   HCR6  0   0.270  -65.1980  12.0377  10.5329
 FGK  H14  H   HCR6  0   0.214  -63.4804  13.1555   9.1409
 FGK  H16  H   HNH1  0   0.389  -60.0537   7.4663  10.8045
 FGK  H18  H   HCH1  0   0.227  -58.1590   8.9160  12.4825
 FGK  H19  H   HCH2  0   0.245  -57.8170   7.1959   9.9910
 FGK  H20  H   HCH2  0   0.235  -56.5018   7.9647  10.8574
 FGK  H21  H   HCH2  0   0.296  -57.0547   6.7346  12.9243
 FGK  H22  H   HCH2  0   0.273  -58.4670   6.0139  12.1858
 FGK  H23  H   HOH1  0   0.488  -55.0052   4.7743  10.6812
 FGK  H25  H   HNH1  0   0.423  -59.2975  10.9032  12.0560
 FGK  H27  H   HCH1  0   0.289  -59.3397  12.1077   9.4694
 FGK  H28  H   HCH2  0   0.289  -60.0467  14.0907  10.5981
 FGK  H29  H   HCH2  0   0.260  -60.8263  12.7063  11.3117
 FGK  H30  H   HCH2  0   0.213  -59.0530  12.7989  13.1969
 FGK  H31  H   HCH2  0   0.288  -58.5036  14.3061  12.5079
 FGK  H32  H   HCH2  0   0.216  -60.8045  15.2659  12.7705
 FGK  H33  H   HCH2  0   0.277  -61.3482  13.7437  13.4622
 FGK  H34  H   HCH2  0   0.226  -59.6973  13.9980  15.3309
 FGK  H35  H   HCH2  0   0.299  -59.1599  15.5338  14.6424
 FGK  H36  H   HNT3  0   0.493  -60.7597  15.8450  16.3811
 FGK  H37  H   HNT3  0   0.464  -61.3776  16.3949  14.9666
 FGK  H38  H   HNT3  0   0.473  -61.8950  14.9669  15.5894
 FGK  H40  H   HNH1  0   0.386  -58.1911  13.8252   8.6549
 FGK  H42  H   HCH1  0   0.324  -55.4341  14.1096   9.6539
 FGK  H43  H   HCH3  0   0.251  -54.8520  14.6938   7.3044
 FGK  H44  H   HCH3  0   0.264  -55.6353  13.1195   7.4056
 FGK  H45  H   HCH3  0   0.178  -56.5420  14.5221   6.8278
 FGK  H46  H   HCH2  0   0.269  -58.1752  16.0401  10.4112
 FGK  H47  H   HCH2  0   0.277  -56.7383  15.6697  11.3638

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 FGK  C1   O1   double    1.220  0.020  1.220
 FGK  C1   C2   single    1.506  0.020  1.506
 FGK  C1   N1   single    1.352  0.020  1.352
 FGK  C2   H2   single    0.970  0.020  1.090
 FGK  C2   H3   single    0.970  0.020  1.090
 FGK  C2   H4   single    0.970  0.020  1.090
 FGK  N1   C3   single    1.434  0.020  1.434
 FGK  N1   H5   single    0.890  0.020  1.040
 FGK  C3   C4   single    1.533  0.020  1.533
 FGK  C3   C5   single    1.540  0.020  1.540
 FGK  C3   H7   single    0.970  0.020  1.090
 FGK  C4   O2   double    1.221  0.020  1.221
 FGK  C4   N2   single    1.343  0.020  1.343
 FGK  C5   C6   single    1.504  0.020  1.504
 FGK  C5   H8   single    0.970  0.020  1.090
 FGK  C5   H9   single    0.970  0.020  1.090
 FGK  C6   C7   aromatic  1.394  0.020  1.394
 FGK  C6   C8   aromatic  1.395  0.020  1.395
 FGK  C7   C9   aromatic  1.388  0.020  1.388
 FGK  C7   H10  single    0.930  0.020  1.080
 FGK  C8   C10  aromatic  1.389  0.020  1.389
 FGK  C8   H11  single    0.930  0.020  1.080
 FGK  C9   C11  aromatic  1.389  0.020  1.389
 FGK  C9   H12  single    0.930  0.020  1.080
 FGK  C10  C11  aromatic  1.387  0.020  1.387
 FGK  C10  H13  single    0.930  0.020  1.080
 FGK  C11  H14  single    0.930  0.020  1.080
 FGK  N2   C12  single    1.453  0.020  1.453
 FGK  N2   H16  single    0.860  0.020  1.020
 FGK  C12  C13  single    1.535  0.020  1.535
 FGK  C12  C14  single    1.520  0.020  1.520
 FGK  C12  H18  single    0.970  0.020  1.090
 FGK  C13  O4   double    1.220  0.020  1.220
 FGK  C13  N3   single    1.341  0.020  1.341
 FGK  C14  C15  single    1.527  0.020  1.527
 FGK  C14  H19  single    0.970  0.020  1.090
 FGK  C14  H20  single    0.970  0.020  1.090
 FGK  C15  C16  single    1.505  0.020  1.505
 FGK  C15  H21  single    0.970  0.020  1.090
 FGK  C15  H22  single    0.970  0.020  1.090
 FGK  C16  O5   double    1.206  0.020  1.206
 FGK  C16  O6   single    1.328  0.020  1.328
 FGK  O6   H23  single    0.850  0.020  0.980
 FGK  N3   C17  single    1.434  0.020  1.434
 FGK  N3   H25  single    0.860  0.020  1.020
 FGK  C17  C18  single    1.529  0.020  1.529
 FGK  C17  C19  single    1.533  0.020  1.533
 FGK  C17  H27  single    0.970  0.020  1.090
 FGK  C18  O8   double    1.217  0.020  1.217
 FGK  C18  N5   single    1.349  0.020  1.349
 FGK  C19  C20  single    1.526  0.020  1.526
 FGK  C19  H28  single    0.970  0.020  1.090
 FGK  C19  H29  single    0.970  0.020  1.090
 FGK  C20  C21  single    1.524  0.020  1.524
 FGK  C20  H30  single    0.970  0.020  1.090
 FGK  C20  H31  single    0.970  0.020  1.090
 FGK  C21  C22  single    1.514  0.020  1.514
 FGK  C21  H32  single    0.970  0.020  1.090
 FGK  C21  H33  single    0.970  0.020  1.090
 FGK  C22  N4   single    1.486  0.020  1.486
 FGK  C22  H34  single    0.970  0.020  1.090
 FGK  C22  H35  single    0.970  0.020  1.090
 FGK  N4   H36  single    0.890  0.020  1.040
 FGK  N4   H37  single    0.890  0.020  1.040
 FGK  N4   H38  single    0.890  0.020  1.040
 FGK  N5   C23  single    1.446  0.020  1.446
 FGK  N5   H40  single    0.860  0.020  1.020
 FGK  C23  C24  single    1.525  0.020  1.525
 FGK  C23  C25  single    1.519  0.020  1.519
 FGK  C23  H42  single    0.970  0.020  1.090
 FGK  C24  O10  double    1.201  0.020  1.201
 FGK  C24  C26  single    1.515  0.020  1.515
 FGK  C25  H43  single    0.970  0.020  1.090
 FGK  C25  H44  single    0.970  0.020  1.090
 FGK  C25  H45  single    0.970  0.020  1.090
 FGK  C26  H46  single    0.970  0.020  1.090
 FGK  C26  H47  single    0.970  0.020  1.090
 FGK  CL1  C26  single    1.773  0.020  1.773

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 FGK  N1   C1   C2   114.70  3.000
 FGK  N1   C1   O1   122.54  3.000
 FGK  C2   C1   O1   122.76  3.000
 FGK  H4   C2   H3   107.77  3.000
 FGK  H4   C2   H2   109.05  3.000
 FGK  H3   C2   H2   107.83  3.000
 FGK  H4   C2   C1   112.74  3.000
 FGK  H3   C2   C1   109.03  3.000
 FGK  H2   C2   C1   110.28  3.000
 FGK  H5   N1   C3   117.01  3.000
 FGK  H5   N1   C1   117.18  3.000
 FGK  C3   N1   C1   121.93  3.000
 FGK  H7   C3   C5   107.06  3.000
 FGK  H7   C3   C4   107.58  3.000
 FGK  C5   C3   C4   112.71  3.000
 FGK  H7   C3   N1   108.30  3.000
 FGK  C5   C3   N1   110.92  3.000
 FGK  C4   C3   N1   110.07  3.000
 FGK  N2   C4   O2   122.97  3.000
 FGK  N2   C4   C3   115.36  3.000
 FGK  O2   C4   C3   121.67  3.000
 FGK  H9   C5   H8   105.86  3.000
 FGK  H9   C5   C6   110.54  3.000
 FGK  H8   C5   C6   109.88  3.000
 FGK  H9   C5   C3   106.99  3.000
 FGK  H8   C5   C3   108.87  3.000
 FGK  C6   C5   C3   114.32  3.000
 FGK  C8   C6   C7   118.36  3.000
 FGK  C8   C6   C5   120.83  3.000
 FGK  C7   C6   C5   120.81  3.000
 FGK  H10  C7   C9   119.35  3.000
 FGK  H10  C7   C6   119.86  3.000
 FGK  C9   C7   C6   120.77  3.000
 FGK  H11  C8   C10  119.29  3.000
 FGK  H11  C8   C6   119.71  3.000
 FGK  C10  C8   C6   120.98  3.000
 FGK  H12  C9   C11  119.83  3.000
 FGK  H12  C9   C7   119.87  3.000
 FGK  C11  C9   C7   120.30  3.000
 FGK  H13  C10  C11  120.23  3.000
 FGK  H13  C10  C8   119.71  3.000
 FGK  C11  C10  C8   120.05  3.000
 FGK  H14  C11  C10  120.24  3.000
 FGK  H14  C11  C9   120.23  3.000
 FGK  C10  C11  C9   119.52  3.000
 FGK  H16  N2   C12  117.08  3.000
 FGK  H16  N2   C4   119.42  3.000
 FGK  C12  N2   C4   123.50  3.000
 FGK  H18  C12  C14  108.85  3.000
 FGK  H18  C12  C13  107.95  3.000
 FGK  C14  C12  C13  111.96  3.000
 FGK  H18  C12  N2   107.58  3.000
 FGK  C14  C12  N2   110.38  3.000
 FGK  C13  C12  N2   109.97  3.000
 FGK  N3   C13  O4   123.00  3.000
 FGK  N3   C13  C12  113.79  3.000
 FGK  O4   C13  C12  123.20  3.000
 FGK  H20  C14  H19  106.84  3.000
 FGK  H20  C14  C15  110.09  3.000
 FGK  H19  C14  C15  110.57  3.000
 FGK  H20  C14  C12  108.29  3.000
 FGK  H19  C14  C12  109.80  3.000
 FGK  C15  C14  C12  111.13  3.000
 FGK  H22  C15  H21  106.28  3.000
 FGK  H22  C15  C16  107.24  3.000
 FGK  H21  C15  C16  107.05  3.000
 FGK  H22  C15  C14  111.49  3.000
 FGK  H21  C15  C14  109.43  3.000
 FGK  C16  C15  C14  114.92  3.000
 FGK  O6   C16  O5   122.92  3.000
 FGK  O6   C16  C15  112.81  3.000
 FGK  O5   C16  C15  124.25  3.000
 FGK  H23  O6   C16  109.97  3.000
 FGK  H25  N3   C17  119.32  3.000
 FGK  H25  N3   C13  118.10  3.000
 FGK  C17  N3   C13  122.34  3.000
 FGK  H27  C17  C19  107.64  3.000
 FGK  H27  C17  C18  108.50  3.000
 FGK  C19  C17  C18  110.77  3.000
 FGK  H27  C17  N3   109.29  3.000
 FGK  C19  C17  N3   109.97  3.000
 FGK  C18  C17  N3   110.59  3.000
 FGK  N5   C18  O8   123.72  3.000
 FGK  N5   C18  C17  113.73  3.000
 FGK  O8   C18  C17  122.45  3.000
 FGK  H29  C19  H28  105.59  3.000
 FGK  H29  C19  C20  109.86  3.000
 FGK  H28  C19  C20  109.68  3.000
 FGK  H29  C19  C17  107.00  3.000
 FGK  H28  C19  C17  108.80  3.000
 FGK  C20  C19  C17  115.45  3.000
 FGK  H31  C20  H30  105.90  3.000
 FGK  H31  C20  C21  109.26  3.000
 FGK  H30  C20  C21  109.10  3.000
 FGK  H31  C20  C19  110.44  3.000
 FGK  H30  C20  C19  111.06  3.000
 FGK  C21  C20  C19  110.94  3.000
 FGK  H33  C21  H32  106.98  3.000
 FGK  H33  C21  C22  109.66  3.000
 FGK  H32  C21  C22  109.79  3.000
 FGK  H33  C21  C20  109.50  3.000
 FGK  H32  C21  C20  109.90  3.000
 FGK  C22  C21  C20  110.93  3.000
 FGK  H35  C22  H34  108.59  3.000
 FGK  H35  C22  N4   106.64  3.000
 FGK  H34  C22  N4   106.78  3.000
 FGK  H35  C22  C21  111.81  3.000
 FGK  H34  C22  C21  111.66  3.000
 FGK  N4   C22  C21  111.10  3.000
 FGK  H38  N4   H37  107.22  3.000
 FGK  H38  N4   H36  107.01  3.000
 FGK  H37  N4   H36  106.96  3.000
 FGK  H38  N4   C22  111.95  3.000
 FGK  H37  N4   C22  111.85  3.000
 FGK  H36  N4   C22  111.54  3.000
 FGK  H40  N5   C23  116.67  3.000
 FGK  H40  N5   C18  118.44  3.000
 FGK  C23  N5   C18  124.17  3.000
 FGK  H42  C23  C25  109.11  3.000
 FGK  H42  C23  C24  105.29  3.000
 FGK  C25  C23  C24  112.87  3.000
 FGK  H42  C23  N5   106.92  3.000
 FGK  C25  C23  N5   111.58  3.000
 FGK  C24  C23  N5   110.69  3.000
 FGK  C26  C24  O10  122.71  3.000
 FGK  C26  C24  C23  114.73  3.000
 FGK  O10  C24  C23  122.53  3.000
 FGK  H45  C25  H44  108.38  3.000
 FGK  H45  C25  H43  108.19  3.000
 FGK  H44  C25  H43  108.03  3.000
 FGK  H45  C25  C23  111.41  3.000
 FGK  H44  C25  C23  109.54  3.000
 FGK  H43  C25  C23  111.19  3.000
 FGK  H47  C26  H46  107.91  3.000
 FGK  H47  C26  CL1  108.73  3.000
 FGK  H46  C26  CL1  108.35  3.000
 FGK  CL1  C26  C24  111.87  3.000
 FGK  H47  C26  C24  109.92  3.000
 FGK  H46  C26  C24  109.95  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 FGK  CONST_01  C11  C9   C7   C6      0.00   0.0  0
 FGK  CONST_02  C11  C10  C8   C6      0.00   0.0  0
 FGK  CONST_03  C10  C8   C6   C7      0.00   0.0  0
 FGK  CONST_04  C10  C11  C9   C7      0.00   0.0  0
 FGK  CONST_05  C9   C7   C6   C8      0.00   0.0  0
 FGK  CONST_06  C9   C11  C10  C8      0.00   0.0  0
 FGK  CONST_07  C9   C7   C6   C5    180.00   0.0  0
 FGK  CONST_08  C10  C8   C6   C5    180.00   0.0  0
 FGK  CONST_09  H12  C9   C7   C6    180.00   0.0  0
 FGK  CONST_10  H13  C10  C8   C6    180.00   0.0  0
 FGK  CONST_11  H11  C8   C6   C7    180.00   0.0  0
 FGK  CONST_12  H14  C11  C9   C7    180.00   0.0  0
 FGK  CONST_13  H10  C7   C6   C8    180.00   0.0  0
 FGK  CONST_14  C3   N1   C1   O1      0.00   0.0  0
 FGK  CONST_15  C3   N1   C1   C2    180.00   0.0  0
 FGK  CONST_16  C12  N2   C4   C3    180.00   0.0  0
 FGK  CONST_17  C12  N2   C4   O2      0.00   0.0  0
 FGK  CONST_18  C17  N3   C13  C12   180.00   0.0  0
 FGK  CONST_19  C17  N3   C13  O4      0.00   0.0  0
 FGK  CONST_20  C23  N5   C18  C17   180.00   0.0  0
 FGK  CONST_21  C23  N5   C18  O8      0.00   0.0  0
 FGK  CONST_22  H5   N1   C1   O1    180.00   0.0  0
 FGK  CONST_23  H16  N2   C4   C3      0.00   0.0  0
 FGK  CONST_24  H25  N3   C13  C12     0.00   0.0  0
 FGK  CONST_25  H40  N5   C18  C17     0.00   0.0  0
 FGK  CONST_26  H23  O6   C16  C15   180.00   0.0  0
 FGK  Var_01    C7   C6   C5   C3     94.56  30.0  2
 FGK  Var_02    C16  C15  C14  C12   176.42  30.0  3
 FGK  Var_03    O5   C16  C15  C14  -142.65  30.0  3
 FGK  Var_04    C21  C20  C19  C17  -170.32  30.0  3
 FGK  Var_05    C22  C21  C20  C19  -179.70  30.0  3
 FGK  Var_06    N4   C22  C21  C20  -179.39  30.0  3
 FGK  Var_07    CL1  C26  C24  C23   169.00  30.0  3
 FGK  Var_08    H2   C2   C1   O1    -30.97  30.0  3
 FGK  Var_09    H36  N4   C22  C21   179.15  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 FGK  chir_01  C3   N1  C4   C5   positiv
 FGK  chir_02  C12  N2  C13  C14  positiv
 FGK  chir_03  C17  N3  C18  C19  positiv
 FGK  chir_04  C23  N5  C24  C25  positiv

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 FGK  plan-1  C5   0.020
 FGK  plan-1  C6   0.020
 FGK  plan-1  C7   0.020
 FGK  plan-1  C8   0.020
 FGK  plan-1  C9   0.020
 FGK  plan-1  C10  0.020
 FGK  plan-1  C11  0.020
 FGK  plan-1  H10  0.020
 FGK  plan-1  H11  0.020
 FGK  plan-1  H12  0.020
 FGK  plan-1  H13  0.020
 FGK  plan-1  H14  0.020
 FGK  plan-2  C23  0.020
 FGK  plan-2  C24  0.020
 FGK  plan-2  O10  0.020
 FGK  plan-2  C26  0.020
 FGK  plan-3  C15  0.020
 FGK  plan-3  C16  0.020
 FGK  plan-3  O5   0.020
 FGK  plan-3  O6   0.020
 FGK  plan-3  H23  0.020
 FGK  plan-4  C1   0.020
 FGK  plan-4  O1   0.020
 FGK  plan-4  C2   0.020
 FGK  plan-4  N1   0.020
 FGK  plan-4  C3   0.020
 FGK  plan-4  H5   0.020
 FGK  plan-5  C3   0.020
 FGK  plan-5  C4   0.020
 FGK  plan-5  O2   0.020
 FGK  plan-5  N2   0.020
 FGK  plan-5  C12  0.020
 FGK  plan-5  H16  0.020
 FGK  plan-6  C12  0.020
 FGK  plan-6  C13  0.020
 FGK  plan-6  O4   0.020
 FGK  plan-6  N3   0.020
 FGK  plan-6  C17  0.020
 FGK  plan-6  H25  0.020
 FGK  plan-7  C17  0.020
 FGK  plan-7  C18  0.020
 FGK  plan-7  O8   0.020
 FGK  plan-7  N5   0.020
 FGK  plan-7  C23  0.020
 FGK  plan-7  H40  0.020

